| CAS Number | 13725-33-2 |
| Catalog Number | AG00130V(AGN-PC-0PLCLC) |
| Chemical Name | 1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, potassium salt (1:2) |
| IUPAC Name | dipotassium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate |
| InChI | InChI=1S/C16H10N2O8S2.2K/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17,19H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2 |
| InChI Key | WUBUCCFHEHLHLF-UHFFFAOYSA-L |
| MDL Number | MFCD00067311 |
| Molecular Formula | C16H11KN2O8S2 |
| Molecular Weight | 462.4954 |
| SMILES | O=C1C2=CC(S(O)(=O)=O)=CC=C2N/C1=C3NC4=CC=C(S(O)(=O)=O)C=C4C3=O.[KH] |
| Synonyms | 13725-33-2,
Indigodisulfonic Acid Dipotassium Salt,
INDIGODISULFONATE DIPOTASSIUM SALT,
28606-02-2,
DTXSID30648752,
INDIGODISULFONIC ACID, K SALT,
MFCD00067311,
C.I.73015,
I0223,
dipotassium ion 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate,
Dipotassium (2E)-3-oxo-2-(3-oxo-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate,
PLXHLMUZUKUFAR-QDBORUFSSA-L,
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| Complexity | 877 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 497.9g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 498.563g/mol |
| Monoisotopic Mass | 497.9g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 197A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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